octhilinone_CONF181_octanol

Title:	octhilinone_CONF181_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/380239
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H19NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
octhilinone_CONF181_octanol
S	-3.072730	0.200069	1.044780
O	-2.328823	0.710375	-2.610759
N	-2.376089	-0.102634	-0.468862
C	2.260573	-1.747662	0.597869
C	0.956776	-1.945061	-0.169738
C	3.056496	-0.516266	0.181472
C	-0.068502	-0.842028	0.063898
C	4.399604	-0.409191	0.892632
C	-1.389948	-1.156563	-0.621321
C	5.203984	0.818854	0.486057
C	6.544491	0.912702	1.198362
C	-2.750480	0.768611	-1.462178
C	-3.704177	1.718444	-0.907855
C	-3.946164	1.523778	0.397377
H	2.884410	-2.636394	0.459164
H	2.044202	-1.696954	1.670873
H	0.519537	-2.906148	0.119658
H	1.172780	-2.021024	-1.240954
H	2.476934	0.391270	0.378478
H	3.219871	-0.541907	-0.902123
H	0.302559	0.116131	-0.308547
H	-0.227586	-0.720062	1.140791
H	4.989952	-1.310344	0.691814
H	4.236360	-0.391708	1.976267
H	-1.809533	-2.092948	-0.245275
H	-1.242649	-1.286163	-1.693588
H	5.366836	0.803907	-0.596349
H	4.618398	1.720782	0.690530
H	6.417121	0.968022	2.281653
H	7.169709	0.042509	0.986936
H	7.102690	1.798146	0.889631
H	-4.153324	2.497437	-1.504971
H	-4.606347	2.088278	1.039775

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C14	1.712957
S1	N3	1.693532
O2	C12	1.224918
N3	C9	1.451373
N3	C12	1.373286
C4	C6	1.524210
C4	H15	1.094649
C4	H16	1.095776
C4	C5	1.525803
C5	H18	1.095414
C5	C7	1.523963
C5	H17	1.094813
C6	H20	1.096142
C6	C8	1.523533
C6	H19	1.094680
C7	H21	1.092918
C7	H22	1.095391
C7	C9	1.521406
C8	H23	1.095863
C8	H24	1.096001
C8	C10	1.523294
C9	H26	1.090069
C9	H25	1.092831
C10	H28	1.094621
C10	H27	1.094690
C10	C11	1.520903
C11	H30	1.092170
C11	H31	1.091289
C11	H29	1.092155
C12	C13	1.455677
C13	C14	1.341672
C13	H32	1.079403
C14	H33	1.080360

Solvation input


CPCM Dielectric	-0.02071688Eh
Parameters:
Epsilon	9.8629
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
S	2.4900
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-958.86605272	Eh
Nuclear Repulsion	968.07712703	Eh
Electronic Energy	-1926.94317975	Eh
One Electron Energy	-3230.49637987	Eh
Two Electron Energy	1303.55320012	Eh
Potential Energy	-1914.38020727	Eh
Kinetic Energy	955.51415455	Eh
Virial Ratio	2.00350795
Dispersion correction	-0.011557585	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.13575	-38.46005	-0.32430
y	-4.90482	4.68840	-0.21642
z	5.49141	-3.43664	2.05477
μ [Debye]			5.31600

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-958.86605272	Eh
Final Single Point Energy	-958.87761031
CPCM Dielectric	-0.02071688	Eh
Nuclear Repulsion	968.07712703	Eh
Dispersion correction	-0.011557585	Eh

Report data

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